#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:19:09 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060513.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060513
loop_
_publ_author_name
'Moshkina, Tatyana N.'
'Nosova, Emiliya V.'
'Lipunova, Galina N.'
'Zhilina, Ekaterina F.'
'Slepukhin, Pavel A.'
'Nikonov, Igor L.'
'Charushin, Valery N.'
_publ_section_title
;
 The Rh(iii)-catalysed C--H/N--H annulation of 2-thienyl- and
 2-phenyl-quinazolin-4(3H)-ones with diphenylacetylene
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8456
_journal_page_last               8466
_journal_paper_doi               10.1039/D1NJ00935D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H16 N2 O S'
_chemical_formula_sum            'C26 H16 N2 O S'
_chemical_formula_weight         404.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.812(6)
_cell_angle_beta                 91.216(6)
_cell_angle_gamma                97.590(6)
_cell_formula_units_Z            4
_cell_length_a                   8.9557(7)
_cell_length_b                   9.9486(8)
_cell_length_c                   22.5422(17)
_cell_measurement_reflns_used    2090
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.4370
_cell_measurement_theta_min      3.5600
_cell_volume                     1965.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Xcalibur 3 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1413
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17949
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1891
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                4298
_reflns_number_total             10435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj00935d2.cif
_cod_data_source_block           exp_663
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060512--7060514.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7060513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.86220(11) 0.79210(11) 0.04787(4) 0.0496(3) Uani 1 1 d . . .
N1 N 0.8609(3) 1.0809(3) 0.11464(13) 0.0434(7) Uani 1 1 d . . .
O1 O 0.8247(3) 1.4112(3) 0.03180(12) 0.0577(7) Uani 1 1 d . . .
C1 C 0.8647(4) 1.2083(4) 0.14908(16) 0.0441(9) Uani 1 1 d . . .
N2 N 0.7898(3) 1.1747(3) 0.02676(12) 0.0385(7) Uani 1 1 d . . .
C2 C 0.8920(4) 1.2230(4) 0.21121(17) 0.0499(10) Uani 1 1 d . . .
H2A H 0.9075 1.1471 0.2289 0.060 Uiso 1 1 calc R . .
C3 C 0.8958(5) 1.3491(5) 0.24608(19) 0.0616(12) Uani 1 1 d . . .
H3A H 0.9134 1.3580 0.2874 0.074 Uiso 1 1 calc R . .
C4 C 0.8736(5) 1.4643(5) 0.22031(19) 0.0643(12) Uani 1 1 d . . .
H4A H 0.8737 1.5488 0.2446 0.077 Uiso 1 1 calc R . .
C5 C 0.8517(5) 1.4529(5) 0.15941(19) 0.0559(11) Uani 1 1 d . . .
C6 C 0.8458(4) 1.3249(4) 0.12332(16) 0.0429(9) Uani 1 1 d . . .
C7 C 0.8209(4) 1.3140(4) 0.05847(16) 0.0424(8) Uani 1 1 d . . .
C9 C 0.7410(4) 1.1474(4) -0.03544(15) 0.0384(8) Uani 1 1 d . . .
C10 C 0.7367(4) 1.0205(4) -0.06771(15) 0.0396(8) Uani 1 1 d . . .
C11 C 0.7806(4) 0.9108(4) -0.03884(16) 0.0403(8) Uani 1 1 d . . .
C12 C 0.7845(4) 0.7704(4) -0.06352(19) 0.0466(9) Uani 1 1 d . . .
C13 C 0.8256(4) 0.6965(4) -0.02219(18) 0.0492(10) Uani 1 1 d . . .
C14 C 0.8204(4) 0.9362(4) 0.02091(15) 0.0392(8) Uani 1 1 d . . .
C15 C 0.8249(4) 1.0675(4) 0.05751(16) 0.0395(8) Uani 1 1 d . . .
C16 C 0.6816(4) 0.9835(4) -0.13161(16) 0.0419(8) Uani 1 1 d . . .
C17 C 0.5294(4) 0.9725(5) -0.14800(19) 0.0589(11) Uani 1 1 d . . .
H17A H 0.4603 0.9927 -0.1189 0.071 Uiso 1 1 calc R . .
C18 C 0.4809(5) 0.9320(5) -0.2069(2) 0.0697(13) Uani 1 1 d . . .
H18A H 0.3789 0.9242 -0.2176 0.084 Uiso 1 1 calc R . .
C19 C 0.5834(6) 0.9029(5) -0.2505(2) 0.0698(13) Uani 1 1 d . . .
H19A H 0.5503 0.8760 -0.2904 0.084 Uiso 1 1 calc R . .
C20 C 0.7325(5) 0.9136(5) -0.23500(19) 0.0642(12) Uani 1 1 d . . .
H20A H 0.8013 0.8936 -0.2643 0.077 Uiso 1 1 calc R . .
C21 C 0.7815(4) 0.9540(4) -0.17594(18) 0.0533(10) Uani 1 1 d . . .
H21A H 0.8838 0.9616 -0.1657 0.064 Uiso 1 1 calc R . .
C22 C 0.6853(4) 1.2590(4) -0.06373(15) 0.0398(8) Uani 1 1 d . . .
C23 C 0.5527(4) 1.3090(4) -0.04733(18) 0.0507(10) Uani 1 1 d . . .
H23A H 0.5014 1.2795 -0.0152 0.061 Uiso 1 1 calc R . .
C24 C 0.4954(5) 1.4025(4) -0.0781(2) 0.0598(11) Uani 1 1 d . . .
H24A H 0.4073 1.4368 -0.0662 0.072 Uiso 1 1 calc R . .
C25 C 0.5686(5) 1.4442(5) -0.1261(2) 0.0642(12) Uani 1 1 d . . .
H25A H 0.5286 1.5050 -0.1474 0.077 Uiso 1 1 calc R . .
C26 C 0.7017(6) 1.3965(5) -0.14300(19) 0.0677(13) Uani 1 1 d . . .
H26A H 0.7520 1.4257 -0.1754 0.081 Uiso 1 1 calc R . .
C27 C 0.7595(5) 1.3054(4) -0.11161(17) 0.0548(11) Uani 1 1 d . . .
H27A H 0.8500 1.2744 -0.1227 0.066 Uiso 1 1 calc R . .
S1A S 0.63925(12) 0.92148(12) 0.58615(4) 0.0580(3) Uani 1 1 d . . .
N1A N 0.8625(3) 1.1191(3) 0.52900(13) 0.0463(8) Uani 1 1 d . . .
O1A O 0.8280(3) 1.1360(3) 0.35149(12) 0.0665(8) Uani 1 1 d . . .
C1A C 0.9608(4) 1.2137(4) 0.50536(17) 0.0456(9) Uani 1 1 d . . .
N2A N 0.7899(3) 1.0068(3) 0.42789(12) 0.0428(7) Uani 1 1 d . . .
C2A C 1.0562(5) 1.3137(5) 0.54423(19) 0.0583(11) Uani 1 1 d . . .
H2AA H 1.0512 1.3166 0.5856 0.070 Uiso 1 1 calc R . .
C3A C 1.1570(5) 1.4074(5) 0.5217(2) 0.0728(13) Uani 1 1 d . . .
H3AA H 1.2220 1.4713 0.5479 0.087 Uiso 1 1 calc R . .
C4A C 1.1629(5) 1.4077(5) 0.4599(2) 0.0734(13) Uani 1 1 d . . .
H4AA H 1.2322 1.4712 0.4452 0.088 Uiso 1 1 calc R . .
C5A C 1.0672(5) 1.3150(5) 0.4212(2) 0.0617(12) Uani 1 1 d . . .
C6A C 0.9647(4) 1.2180(4) 0.44357(17) 0.0478(9) Uani 1 1 d . . .
C7A C 0.8594(4) 1.1222(4) 0.40270(17) 0.0482(9) Uani 1 1 d . . .
C9A C 0.7138(4) 0.8904(4) 0.38931(15) 0.0436(9) Uani 1 1 d . . .
C10A C 0.6064(4) 0.8032(4) 0.41045(16) 0.0461(9) Uani 1 1 d . . .
C11A C 0.5808(4) 0.8226(4) 0.47421(17) 0.0477(9) Uani 1 1 d . . .
C12A C 0.4795(5) 0.7434(5) 0.5074(2) 0.0582(11) Uani 1 1 d . . .
C13A C 0.4986(5) 0.7856(5) 0.5668(2) 0.0637(12) Uani 1 1 d . . .
C14A C 0.6722(4) 0.9230(4) 0.51169(16) 0.0473(9) Uani 1 1 d . . .
C15A C 0.7827(4) 1.0212(4) 0.49110(16) 0.0440(9) Uani 1 1 d . . .
C16A C 0.5170(4) 0.6828(4) 0.37100(16) 0.0485(9) Uani 1 1 d . . .
C17A C 0.3628(5) 0.6799(5) 0.36282(19) 0.0632(12) Uani 1 1 d . . .
H17B H 0.3160 0.7510 0.3827 0.076 Uiso 1 1 calc R . .
C18A C 0.2776(5) 0.5730(5) 0.3256(2) 0.0702(13) Uani 1 1 d . . .
H18B H 0.1742 0.5725 0.3205 0.084 Uiso 1 1 calc R . .
C19A C 0.3453(6) 0.4667(5) 0.2960(2) 0.0739(13) Uani 1 1 d . . .
H19B H 0.2883 0.3947 0.2707 0.089 Uiso 1 1 calc R . .
C20A C 0.4987(6) 0.4686(5) 0.3043(2) 0.0681(12) Uani 1 1 d . . .
H20B H 0.5448 0.3971 0.2844 0.082 Uiso 1 1 calc R . .
C21A C 0.5849(5) 0.5743(5) 0.34161(18) 0.0582(11) Uani 1 1 d . . .
H21B H 0.6879 0.5733 0.3472 0.070 Uiso 1 1 calc R . .
C22A C 0.7746(4) 0.8637(4) 0.32803(16) 0.0466(9) Uani 1 1 d . . .
C23A C 0.6814(5) 0.8382(4) 0.27612(17) 0.0551(10) Uani 1 1 d . . .
H23B H 0.5778 0.8374 0.2789 0.066 Uiso 1 1 calc R . .
C24A C 0.7436(6) 0.8142(5) 0.22045(18) 0.0646(12) Uani 1 1 d . . .
H24B H 0.6813 0.7977 0.1858 0.078 Uiso 1 1 calc R . .
C25A C 0.8957(6) 0.8145(5) 0.2157(2) 0.0674(13) Uani 1 1 d . . .
H25B H 0.9362 0.7999 0.1780 0.081 Uiso 1 1 calc R . .
C26A C 0.9885(5) 0.8362(5) 0.2664(2) 0.0622(12) Uani 1 1 d . . .
H26B H 1.0916 0.8341 0.2633 0.075 Uiso 1 1 calc R . .
C27A C 0.9273(4) 0.8612(4) 0.32222(17) 0.0508(10) Uani 1 1 d . . .
H27B H 0.9904 0.8766 0.3566 0.061 Uiso 1 1 calc R . .
H12 H 0.760(3) 0.730(4) -0.1063(15) 0.042(10) Uiso 1 1 d . . .
H13A H 0.452(4) 0.748(5) 0.6000(19) 0.072(13) Uiso 1 1 d . . .
H5 H 0.825(4) 1.541(4) 0.1414(17) 0.068(12) Uiso 1 1 d . . .
H5A H 1.069(4) 1.311(4) 0.3789(17) 0.055(12) Uiso 1 1 d . . .
H13 H 0.836(4) 0.592(5) -0.0282(17) 0.070(12) Uiso 1 1 d . . .
H12A H 0.402(4) 0.662(5) 0.4835(18) 0.076(14) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 S1 C14 90.48(19) . . ?
C15 N1 C1 118.4(3) . . ?
N1 C1 C2 119.4(3) . . ?
N1 C1 C6 121.7(3) . . ?
C2 C1 C6 118.9(4) . . ?
C15 N2 C9 121.1(3) . . ?
C15 N2 C7 117.6(3) . . ?
C9 N2 C7 121.0(3) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 118(2) . . ?
C6 C5 H5 122(2) . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 119.3(3) . . ?
C1 C6 C7 120.4(3) . . ?
O1 C7 N2 121.0(3) . . ?
O1 C7 C6 124.5(4) . . ?
N2 C7 C6 114.6(3) . . ?
C10 C9 N2 120.9(3) . . ?
C10 C9 C22 119.7(3) . . ?
N2 C9 C22 119.3(3) . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 C16 123.8(3) . . ?
C11 C10 C16 116.7(3) . . ?
C14 C11 C12 111.5(3) . . ?
C14 C11 C10 119.3(3) . . ?
C12 C11 C10 129.2(3) . . ?
C13 C12 C11 112.4(4) . . ?
C13 C12 H12 123(2) . . ?
C11 C12 H12 125(2) . . ?
C12 C13 S1 113.0(3) . . ?
C12 C13 H13 128(2) . . ?
S1 C13 H13 119(2) . . ?
C11 C14 C15 123.8(3) . . ?
C11 C14 S1 112.6(3) . . ?
C15 C14 S1 123.6(3) . . ?
N1 C15 N2 125.4(3) . . ?
N1 C15 C14 119.3(3) . . ?
N2 C15 C14 115.2(3) . . ?
C21 C16 C17 118.4(4) . . ?
C21 C16 C10 120.0(3) . . ?
C17 C16 C10 121.5(3) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C20 C21 C16 121.1(4) . . ?
C20 C21 H21A 119.4 . . ?
C16 C21 H21A 119.4 . . ?
C23 C22 C27 118.2(3) . . ?
C23 C22 C9 121.8(3) . . ?
C27 C22 C9 119.8(3) . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C22 121.2(4) . . ?
C26 C27 H27A 119.4 . . ?
C22 C27 H27A 119.4 . . ?
C14A S1A C13A 89.8(2) . . ?
C15A N1A C1A 117.5(3) . . ?
N1A C1A C6A 122.4(4) . . ?
N1A C1A C2A 119.4(4) . . ?
C6A C1A C2A 118.2(4) . . ?
C15A N2A C9A 122.1(3) . . ?
C15A N2A C7A 117.7(3) . . ?
C9A N2A C7A 119.6(3) . . ?
C3A C2A C1A 120.5(4) . . ?
C3A C2A H2AA 119.8 . . ?
C1A C2A H2AA 119.8 . . ?
C2A C3A C4A 120.7(4) . . ?
C2A C3A H3AA 119.7 . . ?
C4A C3A H3AA 119.7 . . ?
C5A C4A C3A 120.0(5) . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C4A C5A C6A 119.8(4) . . ?
C4A C5A H5A 122(2) . . ?
C6A C5A H5A 118(2) . . ?
C5A C6A C1A 120.7(4) . . ?
C5A C6A C7A 120.0(4) . . ?
C1A C6A C7A 119.3(4) . . ?
O1A C7A N2A 121.0(4) . . ?
O1A C7A C6A 124.7(4) . . ?
N2A C7A C6A 114.4(3) . . ?
C10A C9A N2A 120.6(3) . . ?
C10A C9A C22A 123.7(4) . . ?
N2A C9A C22A 115.3(3) . . ?
C9A C10A C11A 118.8(4) . . ?
C9A C10A C16A 122.8(3) . . ?
C11A C10A C16A 118.3(3) . . ?
C14A C11A C12A 111.1(4) . . ?
C14A C11A C10A 119.0(4) . . ?
C12A C11A C10A 129.6(4) . . ?
C13A C12A C11A 112.2(4) . . ?
C13A C12A H12A 129(2) . . ?
C11A C12A H12A 119(2) . . ?
C12A C13A S1A 113.7(3) . . ?
C12A C13A H13A 131(3) . . ?
S1A C13A H13A 116(3) . . ?
C11A C14A C15A 123.8(4) . . ?
C11A C14A S1A 113.2(3) . . ?
C15A C14A S1A 123.0(3) . . ?
N1A C15A N2A 124.6(4) . . ?
N1A C15A C14A 121.1(3) . . ?
N2A C15A C14A 114.1(3) . . ?
C17A C16A C21A 118.8(4) . . ?
C17A C16A C10A 119.2(3) . . ?
C21A C16A C10A 122.0(4) . . ?
C18A C17A C16A 120.9(4) . . ?
C18A C17A H17B 119.6 . . ?
C16A C17A H17B 119.6 . . ?
C19A C18A C17A 120.2(5) . . ?
C19A C18A H18B 119.9 . . ?
C17A C18A H18B 119.9 . . ?
C18A C19A C20A 119.2(5) . . ?
C18A C19A H19B 120.4 . . ?
C20A C19A H19B 120.4 . . ?
C21A C20A C19A 121.2(4) . . ?
C21A C20A H20B 119.4 . . ?
C19A C20A H20B 119.4 . . ?
C20A C21A C16A 119.7(4) . . ?
C20A C21A H21B 120.1 . . ?
C16A C21A H21B 120.1 . . ?
C27A C22A C23A 118.5(3) . . ?
C27A C22A C9A 119.4(3) . . ?
C23A C22A C9A 122.1(4) . . ?
C24A C23A C22A 119.7(4) . . ?
C24A C23A H23B 120.1 . . ?
C22A C23A H23B 120.1 . . ?
C25A C24A C23A 120.8(4) . . ?
C25A C24A H24B 119.6 . . ?
C23A C24A H24B 119.6 . . ?
C24A C25A C26A 120.3(4) . . ?
C24A C25A H25B 119.9 . . ?
C26A C25A H25B 119.9 . . ?
C25A C26A C27A 119.3(4) . . ?
C25A C26A H26B 120.4 . . ?
C27A C26A H26B 120.4 . . ?
C22A C27A C26A 121.5(4) . . ?
C22A C27A H27B 119.3 . . ?
C26A C27A H27B 119.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C13 1.715(4) . ?
S1 C14 1.722(4) . ?
N1 C15 1.303(4) . ?
N1 C1 1.377(5) . ?
O1 C7 1.211(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.402(5) . ?
N2 C15 1.422(4) . ?
N2 C9 1.434(4) . ?
N2 C7 1.448(5) . ?
C2 C3 1.370(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.396(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.396(5) . ?
C5 H5 1.07(4) . ?
C6 C7 1.459(5) . ?
C9 C10 1.352(5) . ?
C9 C22 1.496(5) . ?
C10 C11 1.446(5) . ?
C10 C16 1.487(5) . ?
C11 C14 1.363(5) . ?
C11 C12 1.428(5) . ?
C12 C13 1.346(5) . ?
C12 H12 0.99(3) . ?
C13 H13 1.05(4) . ?
C14 C15 1.429(5) . ?
C16 C21 1.379(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.371(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.382(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.359(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.375(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.383(5) . ?
C22 C27 1.386(5) . ?
C23 C24 1.385(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.366(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.380(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.377(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
S1A C14A 1.712(4) . ?
S1A C13A 1.718(5) . ?
N1A C15A 1.313(5) . ?
N1A C1A 1.379(5) . ?
O1A C7A 1.215(4) . ?
C1A C6A 1.401(5) . ?
C1A C2A 1.401(5) . ?
N2A C15A 1.414(4) . ?
N2A C9A 1.421(5) . ?
N2A C7A 1.433(5) . ?
C2A C3A 1.372(6) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.396(6) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.364(6) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.401(6) . ?
C5A H5A 0.95(4) . ?
C6A C7A 1.450(5) . ?
C9A C10A 1.353(5) . ?
C9A C22A 1.494(5) . ?
C10A C11A 1.448(5) . ?
C10A C16A 1.502(5) . ?
C11A C14A 1.370(5) . ?
C11A C12A 1.423(5) . ?
C12A C13A 1.340(6) . ?
C12A H12A 1.06(4) . ?
C13A H13A 0.97(4) . ?
C14A C15A 1.433(5) . ?
C16A C17A 1.386(5) . ?
C16A C21A 1.395(5) . ?
C17A C18A 1.379(6) . ?
C17A H17B 0.9300 . ?
C18A C19A 1.378(6) . ?
C18A H18B 0.9300 . ?
C19A C20A 1.380(6) . ?
C19A H19B 0.9300 . ?
C20A C21A 1.376(6) . ?
C20A H20B 0.9300 . ?
C21A H21B 0.9300 . ?
C22A C27A 1.379(5) . ?
C22A C23A 1.394(5) . ?
C23A C24A 1.384(5) . ?
C23A H23B 0.9300 . ?
C24A C25A 1.368(6) . ?
C24A H24B 0.9300 . ?
C25A C26A 1.371(6) . ?
C25A H25B 0.9300 . ?
C26A C27A 1.384(5) . ?
C26A H26B 0.9300 . ?
C27A H27B 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 C1 C2 175.2(3) . . . . ?
C15 N1 C1 C6 -6.5(5) . . . . ?
N1 C1 C2 C3 -179.9(4) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C3 C4 C5 C6 2.4(7) . . . . ?
C4 C5 C6 C1 -1.0(6) . . . . ?
C4 C5 C6 C7 179.4(4) . . . . ?
N1 C1 C6 C5 -179.4(3) . . . . ?
C2 C1 C6 C5 -1.1(6) . . . . ?
N1 C1 C6 C7 0.2(5) . . . . ?
C2 C1 C6 C7 178.5(3) . . . . ?
C15 N2 C7 O1 164.2(3) . . . . ?
C9 N2 C7 O1 -9.2(5) . . . . ?
C15 N2 C7 C6 -16.0(4) . . . . ?
C9 N2 C7 C6 170.6(3) . . . . ?
C5 C6 C7 O1 10.4(6) . . . . ?
C1 C6 C7 O1 -169.2(4) . . . . ?
C5 C6 C7 N2 -169.4(3) . . . . ?
C1 C6 C7 N2 11.1(5) . . . . ?
C15 N2 C9 C10 -4.5(5) . . . . ?
C7 N2 C9 C10 168.6(3) . . . . ?
C15 N2 C9 C22 171.7(3) . . . . ?
C7 N2 C9 C22 -15.1(4) . . . . ?
N2 C9 C10 C11 0.6(5) . . . . ?
C22 C9 C10 C11 -175.7(3) . . . . ?
N2 C9 C10 C16 177.5(3) . . . . ?
C22 C9 C10 C16 1.3(5) . . . . ?
C9 C10 C11 C14 2.4(5) . . . . ?
C16 C10 C11 C14 -174.8(3) . . . . ?
C9 C10 C11 C12 179.7(4) . . . . ?
C16 C10 C11 C12 2.6(5) . . . . ?
C14 C11 C12 C13 0.2(5) . . . . ?
C10 C11 C12 C13 -177.3(3) . . . . ?
C11 C12 C13 S1 -0.2(4) . . . . ?
C14 S1 C13 C12 0.1(3) . . . . ?
C12 C11 C14 C15 -179.2(3) . . . . ?
C10 C11 C14 C15 -1.5(5) . . . . ?
C12 C11 C14 S1 -0.1(4) . . . . ?
C10 C11 C14 S1 177.7(3) . . . . ?
C13 S1 C14 C11 0.0(3) . . . . ?
C13 S1 C14 C15 179.1(3) . . . . ?
C1 N1 C15 N2 0.7(5) . . . . ?
C1 N1 C15 C14 179.9(3) . . . . ?
C9 N2 C15 N1 -175.5(3) . . . . ?
C7 N2 C15 N1 11.1(5) . . . . ?
C9 N2 C15 C14 5.2(4) . . . . ?
C7 N2 C15 C14 -168.2(3) . . . . ?
C11 C14 C15 N1 178.4(3) . . . . ?
S1 C14 C15 N1 -0.7(5) . . . . ?
C11 C14 C15 N2 -2.3(5) . . . . ?
S1 C14 C15 N2 178.7(2) . . . . ?
C9 C10 C16 C21 110.8(4) . . . . ?
C11 C10 C16 C21 -72.2(5) . . . . ?
C9 C10 C16 C17 -71.6(5) . . . . ?
C11 C10 C16 C17 105.4(4) . . . . ?
C21 C16 C17 C18 0.6(6) . . . . ?
C10 C16 C17 C18 -177.0(4) . . . . ?
C16 C17 C18 C19 -0.5(7) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C19 C20 C21 C16 0.4(7) . . . . ?
C17 C16 C21 C20 -0.5(6) . . . . ?
C10 C16 C21 C20 177.1(4) . . . . ?
C10 C9 C22 C23 109.0(4) . . . . ?
N2 C9 C22 C23 -67.3(5) . . . . ?
C10 C9 C22 C27 -64.7(5) . . . . ?
N2 C9 C22 C27 119.0(4) . . . . ?
C27 C22 C23 C24 0.3(6) . . . . ?
C9 C22 C23 C24 -173.5(4) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C23 C24 C25 C26 -1.8(7) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C25 C26 C27 C22 0.9(7) . . . . ?
C23 C22 C27 C26 -1.4(7) . . . . ?
C9 C22 C27 C26 172.6(4) . . . . ?
C15A N1A C1A C6A 7.7(5) . . . . ?
C15A N1A C1A C2A -175.3(3) . . . . ?
N1A C1A C2A C3A 178.8(4) . . . . ?
C6A C1A C2A C3A -4.0(6) . . . . ?
C1A C2A C3A C4A 2.1(7) . . . . ?
C2A C3A C4A C5A 0.5(7) . . . . ?
C3A C4A C5A C6A -1.1(7) . . . . ?
C4A C5A C6A C1A -0.9(6) . . . . ?
C4A C5A C6A C7A 178.0(4) . . . . ?
N1A C1A C6A C5A -179.5(3) . . . . ?
C2A C1A C6A C5A 3.4(6) . . . . ?
N1A C1A C6A C7A 1.6(5) . . . . ?
C2A C1A C6A C7A -175.5(3) . . . . ?
C15A N2A C7A O1A -155.6(3) . . . . ?
C9A N2A C7A O1A 16.1(5) . . . . ?
C15A N2A C7A C6A 23.3(4) . . . . ?
C9A N2A C7A C6A -165.0(3) . . . . ?
C5A C6A C7A O1A -17.0(6) . . . . ?
C1A C6A C7A O1A 161.9(4) . . . . ?
C5A C6A C7A N2A 164.1(3) . . . . ?
C1A C6A C7A N2A -17.0(5) . . . . ?
C15A N2A C9A C10A 14.1(5) . . . . ?
C7A N2A C9A C10A -157.2(3) . . . . ?
C15A N2A C9A C22A -158.4(3) . . . . ?
C7A N2A C9A C22A 30.3(4) . . . . ?
N2A C9A C10A C11A -6.0(5) . . . . ?
C22A C9A C10A C11A 165.8(3) . . . . ?
N2A C9A C10A C16A 176.8(3) . . . . ?
C22A C9A C10A C16A -11.4(6) . . . . ?
C9A C10A C11A C14A -4.1(6) . . . . ?
C16A C10A C11A C14A 173.2(3) . . . . ?
C9A C10A C11A C12A -177.7(4) . . . . ?
C16A C10A C11A C12A -0.4(6) . . . . ?
C14A C11A C12A C13A -0.2(5) . . . . ?
C10A C11A C12A C13A 173.8(4) . . . . ?
C11A C12A C13A S1A -0.5(5) . . . . ?
C14A S1A C13A C12A 0.8(4) . . . . ?
C12A C11A C14A C15A -178.2(4) . . . . ?
C10A C11A C14A C15A 7.1(6) . . . . ?
C12A C11A C14A S1A 0.8(4) . . . . ?
C10A C11A C14A S1A -173.9(3) . . . . ?
C13A S1A C14A C11A -0.9(3) . . . . ?
C13A S1A C14A C15A 178.1(3) . . . . ?
C1A N1A C15A N2A -0.5(5) . . . . ?
C1A N1A C15A C14A -176.7(3) . . . . ?
C9A N2A C15A N1A 172.8(3) . . . . ?
C7A N2A C15A N1A -15.8(5) . . . . ?
C9A N2A C15A C14A -10.8(5) . . . . ?
C7A N2A C15A C14A 160.7(3) . . . . ?
C11A C14A C15A N1A 176.9(3) . . . . ?
S1A C14A C15A N1A -2.0(5) . . . . ?
C11A C14A C15A N2A 0.3(5) . . . . ?
S1A C14A C15A N2A -178.6(2) . . . . ?
C9A C10A C16A C17A -115.7(4) . . . . ?
C11A C10A C16A C17A 67.1(5) . . . . ?
C9A C10A C16A C21A 63.5(5) . . . . ?
C11A C10A C16A C21A -113.7(4) . . . . ?
C21A C16A C17A C18A -1.0(6) . . . . ?
C10A C16A C17A C18A 178.2(4) . . . . ?
C16A C17A C18A C19A 0.2(7) . . . . ?
C17A C18A C19A C20A 0.3(7) . . . . ?
C18A C19A C20A C21A 0.1(7) . . . . ?
C19A C20A C21A C16A -0.9(7) . . . . ?
C17A C16A C21A C20A 1.4(6) . . . . ?
C10A C16A C21A C20A -177.8(4) . . . . ?
C10A C9A C22A C27A -122.4(4) . . . . ?
N2A C9A C22A C27A 49.8(5) . . . . ?
C10A C9A C22A C23A 56.2(6) . . . . ?
N2A C9A C22A C23A -131.6(4) . . . . ?
C27A C22A C23A C24A -1.4(6) . . . . ?
C9A C22A C23A C24A 179.9(4) . . . . ?
C22A C23A C24A C25A 0.3(7) . . . . ?
C23A C24A C25A C26A 1.2(7) . . . . ?
C24A C25A C26A C27A -1.6(7) . . . . ?
C23A C22A C27A C26A 1.0(6) . . . . ?
C9A C22A C27A C26A 179.7(4) . . . . ?
C25A C26A C27A C22A 0.5(6) . . . . ?
